GENERAL INFO

Title: 000062071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.808051416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0049 1.3392 -0.5256 1.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2479 -143.3216 -133.3860 -9.4868 3.7072 2.6608

JOB |

Energies

Energy Value Units
SCF Done: -895.807916868 Eh
Zero-point correction 0.518618 Eh
Thermal correction to Energy 0.544356 Eh
Thermal correction to Enthalpy 0.545300 Eh
Thermal correction to Gibbs Free Energy 0.462241 Eh
Sum of electronic and zero-point Energies -895.289299 Eh
Sum of electronic and thermal Energies -895.263561 Eh
Sum of electronic and thermal Enthalpies -895.262617 Eh
Sum of electronic and thermal Free Energies -895.345676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 -1.5501 -0.6037 1.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8419 -147.8296 -133.9178 -7.2430 -3.1642 -4.3553

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